Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation

Simulations of dislocation mobility in magnesium from first principles

(2014) Ilgyou Shin et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

(2014) Ilgyou Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory study of crystalline Li–Si alloys

(2014) Junchao Xia et al.   JOURNAL OF POWER SOURCES

Angular momentum dependent orbital-free density functional theory: Formulation and implementation

(2014) Youqi Ke et al.   PHYSICAL REVIEW B

First-principles simulations of plasticity in body-centered-cubic magnesium–lithium alloys

(2013) Ilgyou Shin et al.   ACTA MATERIALIA

Extracting Information about Chemical Bonding from Molecular Electron Densities via Single Exponential Decay Detector (SEDD)

(2013) Piotr de Silva et al.   CHIMIA

The melting point of lithium: an orbital-free first-principles molecular dynamics study

(2013) Mohan Chen et al.   MOLECULAR PHYSICS

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

(2013) Ilgyou Shin et al.   PHYSICAL REVIEW B

Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations

(2013) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Angular-Momentum-Dependent Orbital-Free Density Functional Theory

(2013) Youqi Ke et al.   PHYSICAL REVIEW LETTERS

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

(2012) Chen Huang et al.   PHYSICAL REVIEW B

Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

(2012) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin [111] Al Nanowires

(2011) Linda Hung et al.   Journal of Physical Chemistry C

Ductile processes at aluminium crack tips: comparison of orbital-free density functional theory with classical potential predictions

(2011) Linda Hung et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Orbital-free density functional theory simulations of dislocations in magnesium

(2011) Ilgyou Shin et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Generalized nonlocal kinetic energy density functionals based on the von Weizsäcker functional

(2011) David García-Aldea et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

(2010) Linda Hung et al.   COMPUTER PHYSICS COMMUNICATIONS

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Local behavior of the first-order gradient correction to the Thomas–Fermi kinetic energy functional

(2009) David García-Aldea et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory

(2009) Gregory S. Ho et al.   Journal of Computational and Theoretical Nanoscience

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

Introducing PROFESS: A new program for orbital-free density functional theory calculations

(2008) Gregory S. Ho et al.   COMPUTER PHYSICS COMMUNICATIONS

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum simulation of materials at micron scales and beyond

(2008) Qing Peng et al.   PHYSICAL REVIEW B